CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188257_p0 (2530221)

Formula C₁₉H₂₄BrFN₂O₂S

MW 443.37

InChIKey FFLYASFSSGTBNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 6.0793

PSA 66.58

MR 106.126

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.58035

PM7_Total_Energy_ev -4485.16142

PM7_Electronic_Energy_ev -35187.21672

PM7_Dipole_Debye 3.49867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 395.35

PM7_COSMO_Volue_cubic_ang 484.3

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 3.0898098426121683

OPENEYE_Name ~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-2-fluoro-benzenesulfonamide

SMILES c1ccc(c(c1)F)S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br

Canonical_SMILES Brc1ccc(cc1)CNCCCCCCNS(=O)(=O)c1ccccc1F

InChI 1/C19H24BrFN2O2S/c20-17-11-9-16(10-12-17)15-22-13-5-1-2-6-14-23-26(24,25)19-8-4-3-7-18(19)21/h3-4,7-12,22-23H,1-2,5-6,13-15H2

InChI_3D 1S/C19H24BrFN2O2S/c20-17-11-9-16(10-12-17)15-22-13-5-1-2-6-14-23-26(24,25)19-8-4-3-7-18(19)21/h3-4,7-12,22-23H,1-2,5-6,13-15H2

AuxInfo 1/0/N:14,15,1,2,16,17,5,6,3,4,7,8,18,19,13,9,12,10,11,26,24,20,21,22,23,25/E:(9,10)(11,12)(24,25)/CRV:26.6/rA:50nCCCCCCCCCCCCCCCCCCCNNOOFSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;s17;s13s18;s19;;;s10;s11s21d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;8.6588,7.0129,0;7.7913,5.5104,0;.8675,.4975,0;-.8675,1.5027,0;9.5294,6.5103,0;8.6619,5.0078,0;7.7942,6.5104,0;.8675,1.5027,0;0,2.0104,0;9.5353,5.5052,0;6.9282,7.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;1.7321,5.0104,0;5.1962,7.0104,0;.866,4.5104,0;6.0622,7.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;1.735,2.0001,0;0,3.0104,0;10.4013,5.0052,0;0,-.5,0;-1.3001,.2469,0;8.6581,7.5129,0;7.3579,5.261,0;1.3001,.2469,0;-1.3012,1.7514,0;9.9616,6.7616,0;8.6604,4.5078,0;6.6782,6.5774,0;7.1782,7.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.9462,7.4434,0;5.4462,6.5774,0;1.116,4.0774,0;.616,4.9434,0;6.0622,8.0104,0;-.433,4.2604,0;

Duplicates CHEMBL5188257_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188257_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188257_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188257_p0.sdf

Formula	C₁₉H₂₄BrFN₂O₂S
MW	443.37
InChIKey	FFLYASFSSGTBNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	6.0793
PSA	66.58
MR	106.126
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.58035
PM7_Total_Energy_ev	-4485.16142
PM7_Electronic_Energy_ev	-35187.21672
PM7_Dipole_Debye	3.49867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	395.35
PM7_COSMO_Volue_cubic_ang	484.3
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	3.0898098426121683
OPENEYE_Name	~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-2-fluoro-benzenesulfonamide
SMILES	c1ccc(c(c1)F)S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br
Canonical_SMILES	Brc1ccc(cc1)CNCCCCCCNS(=O)(=O)c1ccccc1F
InChI	1/C19H24BrFN2O2S/c20-17-11-9-16(10-12-17)15-22-13-5-1-2-6-14-23-26(24,25)19-8-4-3-7-18(19)21/h3-4,7-12,22-23H,1-2,5-6,13-15H2
InChI_3D	1S/C19H24BrFN2O2S/c20-17-11-9-16(10-12-17)15-22-13-5-1-2-6-14-23-26(24,25)19-8-4-3-7-18(19)21/h3-4,7-12,22-23H,1-2,5-6,13-15H2
AuxInfo	1/0/N:14,15,1,2,16,17,5,6,3,4,7,8,18,19,13,9,12,10,11,26,24,20,21,22,23,25/E:(9,10)(11,12)(24,25)/CRV:26.6/rA:50nCCCCCCCCCCCCCCCCCCCNNOOFSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;s17;s13s18;s19;;;s10;s11s21d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;8.6588,7.0129,0;7.7913,5.5104,0;.8675,.4975,0;-.8675,1.5027,0;9.5294,6.5103,0;8.6619,5.0078,0;7.7942,6.5104,0;.8675,1.5027,0;0,2.0104,0;9.5353,5.5052,0;6.9282,7.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;1.7321,5.0104,0;5.1962,7.0104,0;.866,4.5104,0;6.0622,7.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;1.735,2.0001,0;0,3.0104,0;10.4013,5.0052,0;0,-.5,0;-1.3001,.2469,0;8.6581,7.5129,0;7.3579,5.261,0;1.3001,.2469,0;-1.3012,1.7514,0;9.9616,6.7616,0;8.6604,4.5078,0;6.6782,6.5774,0;7.1782,7.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.9462,7.4434,0;5.4462,6.5774,0;1.116,4.0774,0;.616,4.9434,0;6.0622,8.0104,0;-.433,4.2604,0;
Duplicates	CHEMBL5188257_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188257_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188257_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188257_p0.sdf